(3R)-1-(5-methoxy-2-nitrophenyl)-3-methylpiperazine

C12H17N3O3 — CID 104976205

IUPAC(3R)-1-(5-methoxy-2-nitrophenyl)-3-methylpiperazine
SMILESCOc1ccc([N+](=O)[O-])c(N2CCN[C@H](C)C2)c1
InChIInChI=1S/C12H17N3O3/c1-9-8-14(6-5-13-9)12-7-10(18-2)3-4-11(12)15(16)17/h3-4,7,9,13H,5-6,8H2,1-2H3/t9-/m1/s1
InChIKeyPSFZYXNISMTLLB-SECBINFHSA-N
MW251.29 g/mol
LogP1.40
Rot. Bonds3

About (3R)-1-(5-methoxy-2-nitrophenyl)-3-methylpiperazine

(3R)-1-(5-methoxy-2-nitrophenyl)-3-methylpiperazine (PubChem CID 104976205) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is (3R)-1-(5-methoxy-2-nitrophenyl)-3-methylpiperazine.

Molecular Properties

Compound Name(3R)-1-(5-methoxy-2-nitrophenyl)-3-methylpiperazine
PubChem CID104976205
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name(3R)-1-(5-methoxy-2-nitrophenyl)-3-methylpiperazine
SMILESCOc1ccc([N+](=O)[O-])c(N2CCN[C@H](C)C2)c1
InChIInChI=1S/C12H17N3O3/c1-9-8-14(6-5-13-9)12-7-10(18-2)3-4-11(12)15(16)17/h3-4,7,9,13H,5-6,8H2,1-2H3/t9-/m1/s1
InChIKeyPSFZYXNISMTLLB-SECBINFHSA-N
XLogP1.40
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-methyl-1-(5-methyl-2-nitrophenyl)piperazine
CID 104977584
3-[(3S)-3-methylpiperazin-1-yl]-4-nitrobenzamide
CID 104977558
N-(3-methoxyphenyl)-4-(3-methylpiperazin-1-yl)-3-nitrobenzenesulfonamide
CID 174436859
methyl 1-(5-methoxy-2-nitrophenyl)pyrrolidine-3-carboxylate
CID 79033589
3-methyl-1-(4-nitro-3-piperidin-1-ylphenyl)piperazine
CID 2867456
(3R)-1-(4-chloro-2-nitrophenyl)-3-methylpiperazine
CID 7070876
(3R)-3-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
CID 7225561
(3R)-1-(4-fluoro-5-methyl-2-nitrophenyl)-3-methylpiperazine
CID 103594274
3-methyl-1-(2-methyl-3-nitrophenyl)piperazine
CID 63076044
4-(3-methylpiperazin-1-yl)-3-nitrobenzonitrile
CID 62478922
1-(5-fluoro-4-iodo-2-nitrophenyl)-3-methylpiperazine
CID 66086754
[4-(5-methoxy-2-nitrophenyl)-6-methylmorpholin-2-yl]methanol
CID 102935192

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(5-methoxy-2-nitrophenyl)-3-methylpiperazine?
The IUPAC name of (3R)-1-(5-methoxy-2-nitrophenyl)-3-methylpiperazine (CID 104976205) is (3R)-1-(5-methoxy-2-nitrophenyl)-3-methylpiperazine.
What is the SMILES notation for (3R)-1-(5-methoxy-2-nitrophenyl)-3-methylpiperazine?
The canonical SMILES for (3R)-1-(5-methoxy-2-nitrophenyl)-3-methylpiperazine is COc1ccc([N+](=O)[O-])c(N2CCN[C@H](C)C2)c1.
What is the InChIKey of (3R)-1-(5-methoxy-2-nitrophenyl)-3-methylpiperazine?
The InChIKey is PSFZYXNISMTLLB-SECBINFHSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-9-8-14(6-5-13-9)12-7-10(18-2)3-4-11(12)15(16)17/h3-4,7,9,13H,5-6,8H2,1-2H3/t9-/m1/s1.
What are the key properties of (3R)-1-(5-methoxy-2-nitrophenyl)-3-methylpiperazine?
(3R)-1-(5-methoxy-2-nitrophenyl)-3-methylpiperazine has a molecular weight of 251.29 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(5-methoxy-2-nitrophenyl)-3-methylpiperazine is sourced from PubChem (CID 104976205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).